7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C24H20BrNO3 — CID 68970232

IUPAC7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1cc(Br)c2c(c1)C1(OC2=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C24H20BrNO3/c1-3-26(4-2)15-13-18-22(19(25)14-15)23(27)29-24(18)16-9-5-7-11-20(16)28-21-12-8-6-10-17(21)24/h5-14H,3-4H2,1-2H3
InChIKeyJGGBIJYSEQWZLR-UHFFFAOYSA-N
MW450.33 g/mol
LogP5.86
Rot. Bonds3

About 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 68970232) has the molecular formula C24H20BrNO3 and a molecular weight of 450.33 g/mol. Its IUPAC name is 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID68970232
Molecular FormulaC24H20BrNO3
Molecular Weight450.33 g/mol
Exact Mass449.06
IUPAC Name7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1cc(Br)c2c(c1)C1(OC2=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C24H20BrNO3/c1-3-26(4-2)15-13-18-22(19(25)14-15)23(27)29-24(18)16-9-5-7-11-20(16)28-21-12-8-6-10-17(21)24/h5-14H,3-4H2,1-2H3
InChIKeyJGGBIJYSEQWZLR-UHFFFAOYSA-N
XLogP5.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 68970232) is 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1cc(Br)c2c(c1)C1(OC2=O)c2ccccc2Oc2ccccc21.
What is the InChIKey of 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is JGGBIJYSEQWZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO3/c1-3-26(4-2)15-13-18-22(19(25)14-15)23(27)29-24(18)16-9-5-7-11-20(16)28-21-12-8-6-10-17(21)24/h5-14H,3-4H2,1-2H3.
What are the key properties of 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 450.33 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 68970232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).